List of Articles Amirali Abbasi

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  1 - Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.02.010
  The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivef More

  The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S with TiO2 supported Au overlayer. It was found that the central sulfur atom of the H2S molecule preferentially binds to the fivefold coordinated titanium sites via formation of strong chemical bonds. By substituting nitrogen atom into the oxygen vacancy of TiO2, significant changes in the bond lengths, bond angles and adsorption energies of the complex systems occur. The adsorption of H2S on the N-doped TiO2-supported Au nanoparticle is more favorable in energy than the adsorption on the pristine one, indicating the strong interaction of H2S with N-dopedTiO2-supported Au. Thus, the N-doped nanoparticle can be utilized as potentially efficient H2S gas detection device. The substantial overlaps between the projected density of states of the titanium and sulfur atoms indicate, the formation of a chemical bond between the nanoparticle and H2S molecule. This work not only proposes a theoretical basis for gas sensing behaviors of TiO2- supported Au overlayers, but also provides an effective strategy for the development of innovative sensor devices for H2S recognition in the environment. Manuscript profile
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  2 - Adsorption behaviors of curcumin on the N-doped TiO2 anatase nanoparticles using density functional theory simulations
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.531590
  The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin on the pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order More

  The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin on the pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium sites of the TiO2 nanoparticle because of the higher affinity of these sites with respect to the curcumin molecule. A preferred perpendicular adsorption of curcumin on the OC-substituted nanoparticle was found to be the most favorable conformation with the estimated adsorption energy of about -5.33 eV. The results suggest that the curcumin molecule favorably interacts with the N-doped TiO2 nanoparticle, that is, the interaction of curcumin with the pristine nanoparticle is less favorable in energy than the interaction with the N-doped one. The structural parameters such bond lengths/angles and adsorption energies were examined for the discussion of results. The electronic structures of the system were analyzed in view of the density of states and molecular orbitals. The analysis of projected density of states and molecular orbitals showed forming new chemical bonds between the nanoparticle and curcumin molecule. By including vdW interactions, the adsorption energies of the most stable curcumin+TiO2 couples were increased, implying the dominant effect of dispersion energy. Manuscript profile
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  3 - Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.543754.1035
  Density functional theory calculations were performed to investigate vitamin C interaction with N-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefold coordinated titanium sites was investigated. Various adsorption geometries of More

  Density functional theory calculations were performed to investigate vitamin C interaction with N-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefold coordinated titanium sites was investigated. Various adsorption geometries of vitamin C towards the nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higher than those of undoped ones, the N-doped TiO2 nanoparticles can interact with vitamin C molecule more strongly. Besides, adsorption on the pristine nanoparticle is less favorable, whereas on the N-doped one, the adsorption process is more energy favorable. The electronic structure analysis was performed in view of the density of states and molecular orbitals of the considered nanoparticles with adsorbed vitamin C molecule. The significant overlaps between the PDOS spectra of the oxygen atom of vitamin C molecule and titanium atom of TiO2 confirm the chemisorption of vitamin C on the TiO2 nanoparticle. After the adsorption, the electronic densities in the HOMOs of the adsorption systems were mainly distributed over the vitamin C molecule, while the LUMOs were dominant at the TiO2 nanoparticle. Our calculations shed light on the understanding the interaction between vitamin C and TiO2 nanoparticles, which provides an efficient outline for future experimental studies. Manuscript profile
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  4 - Adsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study
  Amirali Abbasi
  10.22034/jna.2019.579776.1121
  Density functional theory calculations were carried out to investigate the structural and electronic properties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensing capability of these two-dimensional materials. Various adsorption More

  Density functional theory calculations were carried out to investigate the structural and electronic properties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensing capability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considered nanosheets were examined in detail. The side oxygen atoms of the O3 molecule strongly bind to the tin atoms, and provide double contacting point between the nanosheet and O3 molecule. O3 adsorption on the Al-site of AlP-codoped structure is more favorable in energy than that on the pristine one. AlP-codoped stanene exhibits better semiconductor characteristics because of the band gap opening in the system. The total electron density plots show the charge distribution along the interacting side oxygen and tin atoms, which indicate the formation of chemical bonds between them. This formation of chemical bond was also evidenced by the projected density of states analysis. The large overlaps between the PDOS spectra of the oxygen and tin atoms exhibit the formation of chemical bonds between these atoms. The charge density difference calculations represent charge accumulation on the adsorbed O3 molecule. Our results thus suggest a theoretical basis for AlP-codoped stanene monolayer as efficient candidate for application in gas sensor devices. Manuscript profile
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  5 - Exploration of the adsorption of caffein molecule on the TiO2 nanostructures: A density functional theory study
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2018.561204.1072
  First principles calculations were performed to study the adsorption behaviors of caffein molecule on the pristine and N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffein molecule can react with the TiO2 nanoparticle strongly. Thus, the binding s More

  First principles calculations were performed to study the adsorption behaviors of caffein molecule on the pristine and N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffein molecule can react with the TiO2 nanoparticle strongly. Thus, the binding sites were located on the oxygen or nitrogen atom of the caffein, while on the TiO2 nanoparticle the binding site occurs on the fivefold coordinated titanium atoms. By counting van der Waals (vdW) interactions, it was found that the adsorption on the N-doped TiO2 is more favorable in energy than the adsorption on the undoped one, indicating the high sensitivity of N-doped TiO2 nanoparticles towards caffein molecules. It means a dominant effect of nitrogen doping on the adsorption properties of pristine TiO2. The large overlaps in the PDOS spectra of the oxygen and nitrogen atoms of the caffein and titanium atom of TiO2 represent a forming Ti-O and Ti-N bonds between them. The molecular orbital calculation results indicate that the HOMOs are strongly localized on the caffein. Charge analysis based on Mulliken charges reveals a considerable charge transfer from the caffein to the TiO2 nanoparticle. Manuscript profile
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  6 - Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2018.541848
  Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of v More

  Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of undoped ones, the N-doped TiO2 nanoparticles can interact with vitamin C moleculemore strongly. Besides, adsorption on the pristine nanoparticle is less favorable, whereas on theN-doped one, the adsorption process is more energy favorable. The electronic structure analysis wasperformed in view of the density of states and molecular orbitals of the considered nanoparticles withthe adsorbed vitamin C molecule. The significant overlaps between the PDOS spectra of the oxygenatom of vitamin C molecule and titanium atom of TiO2 confirm the chemisorption of vitamin C onthe TiO2 nanoparticle. After the adsorption, the electronic densities in the HOMOs of the adsorptionsystems were mainly distributed over the vitamin C molecule, while the LUMOs were dominant atthe TiO2 nanoparticle. Our calculations shed light on understanding the interaction between vitamin Cand TiO2 nanoparticles, which provides an efficient outline for future experimental studies. Manuscript profile
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  7 - Adsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study
  Amirali Abbasi
  10.22034/jna.2019.664505
  Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption s More

  Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 molecule strongly bind to the tinatoms, and provide double contacting point between the nanosheet and O3 molecule. O3 adsorptionon the Al-site of AlP-codoped structure is more favorable in energy than that on the pristine one. AlPcodopedstanene exhibits better semiconductor characteristics because of the band gap opening in thesystem. The total electron density plots show the charge distribution along the interacting side oxygenand tin atoms, which indicate the formation of chemical bonds between them. This formation of chemicalbond was also evidenced by the projected density of states diagrams. The large overlaps between thePDOS spectra of the oxygen and tin atoms show the formation of chemical bonds between these atoms.The charge density difference calculations represent charge accumulation on the adsorbed O3 molecule.Our results suggest a theoretical basis for AlP-codoped stanene monolayer as efficient candidate forapplication in gas sensor devices. Manuscript profile
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  8 - Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.01.010
  The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order t More

  The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium sites of the TiO2 nanoparticle because of the higher affinity of these sites with respect to the curcumin molecule. A preferred perpendicular adsorption of curcumin on the OC-substituted nanoparticle was found to be the most favorable conformation with the estimated adsorption energy of about -5.33 eV. The results suggest that the curcumin molecule favorably interacts with the N-doped TiO2 nanoparticle, that is, the interaction of curcumin with the pristine nanoparticle is less favorable in energy than the interaction with the N-doped one. The structural parameters such as bond lengths/angles and adsorption energies were examined for the discussion of results. The electronic structures of the system were analyzed in view of the density of states and molecular orbitals. The analysis of projected density of states and molecular orbitals showed forming new chemical bonds between the nanoparticle and curcumin molecule. By including vdW interactions, the adsorption energies of the most stable curcumin+TiO2 couples were increased, implying the dominant effect of dispersion energy. Manuscript profile